相关论文: MARA: Continuous SE(3)-Equivariant Attention for M…

Long-range correlations are essential across numerous machine learning tasks, especially for data embedded in Euclidean space, where the relative positions and orientations of distant components are often critical for accurate predictions.…

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff…

Machine learning interatomic potentials (MLIPs) have revolutionized the modeling of materials and molecules by directly fitting to ab initio data. However, while these models excel at capturing local and semi-local interactions, they often…

We introduce a generalized attention mechanism for spherical domains, enabling Transformer architectures to natively process data defined on the two-dimensional sphere - a critical need in fields such as atmospheric physics, cosmology, and…

The application of machine learning methods in quantum chemistry has enabled the study of numerous chemical phenomena, which are computationally intractable with traditional ab-initio methods. However, some quantum mechanical properties of…

Pretrained equivariant graph neural networks based on spherical harmonics offer efficient and accurate alternatives to computationally expensive ab-initio methods, yet adapting them to new tasks and chemical environments still requires…

Apart from the high accuracy of machine learning models, what interests many researchers in real-life problems (e.g., fraud detection, credit scoring) is to find hidden patterns in data; particularly when dealing with their challenging…

Remarkable effectiveness of the channel or spatial attention mechanisms for producing more discernible feature representation are illustrated in various computer vision tasks. However, modeling the cross-channel relationships with channel…

The quadratic computational complexity of MultiHead SelfAttention (MHSA) remains a fundamental bottleneck in scaling Large Language Models (LLMs) for longcontext tasks. While sparse and linearized attention mechanisms attempt to mitigate…

The goal of this manuscript is to provide an introduction to the multi-scale entanglement renormalization ansatz (MERA) and its application to the study of quantum critical systems. Only systems in one spatial dimension are considered. The…

Converting pretrained attention modules such as grouped-query attention (GQA) into multi-head latent attention (MLA) can improve expressivity without increasing KV-cache cost, making it attractive for efficient inference. However, many…

Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…

Processing spatial data is a key component in many learning tasks for autonomous driving such as motion forecasting, multi-agent simulation, and planning. Prior works have demonstrated the value in using SE(2) invariant network…

Long-form speech recognition is an application area of increasing research focus. ASR models based on multi-head attention (MHA) are ill-suited to long-form ASR because of their quadratic complexity in sequence length. We build on recent…

Recently, random feature attentions (RFAs) are proposed to approximate the softmax attention in linear time and space complexity by linearizing the exponential kernel. In this paper, we first propose a novel perspective to understand the…

Attention mechanisms are developing into a viable alternative to convolutional layers as elementary building block of NNs. Their main advantage is that they are not restricted to capture local dependencies in the input, but can draw…

In the realm of deep learning, spatial attention mechanisms have emerged as a vital method for enhancing the performance of convolutional neural networks. However, these mechanisms possess inherent limitations that cannot be overlooked.…

The pursuit of reducing the memory footprint of the self-attention mechanism in multi-headed self attention (MHA) spawned a rich portfolio of methods, e.g., group-query attention (GQA) and multi-head latent attention (MLA). The methods…

Recent hybrid models combining Linear State Space Models (SSMs) with self-attention mechanisms have demonstrated impressive results across a range of sequence modeling tasks. However, current approaches apply attention modules statically…

Effectively integrating molecular graph structures with Large Language Models (LLMs) is a key challenge in drug discovery. Most existing multi-modal alignment methods typically process these structures by fine-tuning the LLM or adding a…